3-benzyl-3-{[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 600796
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C1(C(=O)N(c2c1cccc2)C)(Cc1n(ncn1)CCO)Cc1ccccc1
• Canonical SMILES: OCCn1ncnc1CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C21H22N4O2/c1-24-18-10-6-5-9-17(18)21(20(24)27,13-16-7-3-2-4-8-16)14-19-22-15-23-25(19)11-12-26/h2-10,15,26H,11-14H2,1H3
• InChIKey: JVPMVBLTJWAJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-3-{[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-benzyl-3-{[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methyl}-1-methylindol-2-one
• 别名: 3-benzyl-3-{[1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-1-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 15.382961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1086202
• LogD (pH = 7.4): 2.1087098
• Log P: 2.108711
• 摩尔折射率: 114.9635 cm^3
• 极化性: 39.33359 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.63
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6